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(7S)-7-(3,5-dimethoxyphenyl)-10-methoxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-7,8-dihydropyrano[2,3-g]chromen-9-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID cb5103c0-0953-42b4-8376-f6c6869fa1e6
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Flavans > 8-prenylated flavans > 8-prenylated flavanones
IUPAC Name (7S)-7-(3,5-dimethoxyphenyl)-10-methoxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-7,8-dihydropyrano[2,3-g]chromen-9-one
SMILES (Canonical) CC(=CCC1=C2C=CC(OC2=C(C3=C1OC(CC3=O)C4=CC(=CC(=C4)OC)OC)OC)(C)C)C
SMILES (Isomeric) CC(=CCC1=C2C=CC(OC2=C(C3=C1O[C@@H](CC3=O)C4=CC(=CC(=C4)OC)OC)OC)(C)C)C
InChI InChI=1S/C28H32O6/c1-16(2)8-9-20-21-10-11-28(3,4)34-26(21)27(32-7)24-22(29)15-23(33-25(20)24)17-12-18(30-5)14-19(13-17)31-6/h8,10-14,23H,9,15H2,1-7H3/t23-/m0/s1
InChI Key CLDGQFJTMBUPMX-QHCPKHFHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C28H32O6
Molecular Weight 464.50 g/mol
Exact Mass 464.21988874 g/mol
Topological Polar Surface Area (TPSA) 63.20 Ų
XlogP 5.70
Atomic LogP (AlogP) 6.11
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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(7S)-7-(3,5-dimethoxyphenyl)-10-methoxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-7,8-dihydropyrano[2,3-g]chromen-9-one

2D Structure

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2D Structure of (7S)-7-(3,5-dimethoxyphenyl)-10-methoxy-2,2-dimethyl-5-(3-methylbut-2-enyl)-7,8-dihydropyrano[2,3-g]chromen-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 + 0.6970 69.70%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7470 74.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8139 81.39%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9923 99.23%
P-glycoprotein inhibitior + 0.9434 94.34%
P-glycoprotein substrate - 0.6477 64.77%
CYP3A4 substrate + 0.6550 65.50%
CYP2C9 substrate - 0.8027 80.27%
CYP2D6 substrate - 0.7486 74.86%
CYP3A4 inhibition + 0.6368 63.68%
CYP2C9 inhibition - 0.5981 59.81%
CYP2C19 inhibition + 0.8835 88.35%
CYP2D6 inhibition - 0.7463 74.63%
CYP1A2 inhibition - 0.6936 69.36%
CYP2C8 inhibition + 0.4671 46.71%
CYP inhibitory promiscuity + 0.8448 84.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6016 60.16%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.8573 85.73%
Skin irritation - 0.7852 78.52%
Skin corrosion - 0.9634 96.34%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7918 79.18%
Micronuclear - 0.5841 58.41%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.7296 72.96%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity - 0.5971 59.71%
Acute Oral Toxicity (c) III 0.6923 69.23%
Estrogen receptor binding + 0.8782 87.82%
Androgen receptor binding + 0.5919 59.19%
Thyroid receptor binding + 0.7191 71.91%
Glucocorticoid receptor binding + 0.8219 82.19%
Aromatase binding - 0.6523 65.23%
PPAR gamma + 0.8097 80.97%
Honey bee toxicity - 0.7353 73.53%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9637 96.37%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.42% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.24% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.50% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.45% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.66% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.63% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.26% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.29% 99.17%
CHEMBL4208 P20618 Proteasome component C5 86.74% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.17% 92.62%
CHEMBL3401 O75469 Pregnane X receptor 85.75% 94.73%
CHEMBL2581 P07339 Cathepsin D 85.53% 98.95%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 85.08% 92.68%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.02% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.16% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.99% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.93% 91.07%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.62% 80.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.03% 94.00%
CHEMBL2535 P11166 Glucose transporter 82.01% 98.75%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.31% 86.92%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Eriosema tuberosum

Cross-Links

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PubChem 10367181
LOTUS LTS0091934
wikiData Q104963224